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51.
Theoretical study on the mechanism for the excited-state double proton transfer process of an asymmetric Schiff base ligand 下载免费PDF全文
Zhengran Wang 《中国物理 B》2022,31(4):48202-048202
Excited-state double proton transfer (ESDPT) in the 1-[(2-hydroxy-3-methoxy-benzylidene)-hydrazonomethyl]-naphthalen-2-ol (HYDRAVH2) ligand was studied by the density functional theory and time-dependent density functional theory method. The analysis of frontier molecular orbitals, infrared spectra, and non-covalent interactions have cross-validated that the asymmetric structure has an influence on the proton transfer, which makes the proton transfer ability of the two hydrogen protons different. The potential energy surfaces in both S0 and S1 states were scanned with varying O-H bond lengths. The results of potential energy surface analysis adequately proved that the HYDRAVH2 can undergo the ESDPT process in the S1 state and the double proton transfer process is a stepwise proton transfer mechanism. Our work can pave the way towards the design and synthesis of new molecules. 相似文献
52.
K. Swarnalatha E. Rajkumar S. Rajagopal R. Ramaraj I. Sadhiya Banu P. Ramamurthy 《Journal of Physical Organic Chemistry》2011,24(1):14-21
The reaction of phenols with the excited state, *[Ru(bpy)3]2+ (E0 = 0.76 V) and *[Ru(H2dcbpy)3]2+, (dcbpy = 4,4′‐dicarboxy‐2,2′‐bipyridine) (E0 = 1.55 V vs. SCE) complexes in CH3CN has been studied by luminescence quenching technique and the quenching is dynamic. The formation of phenoxyl radical as a transient is confirmed by its characteristic absorption at 400 nm. The kq value is highly sensitive to the change of pH of the medium and ΔG0 of the reaction. Based on the treatment of kq data in terms of energetics of the reaction and pH of the medium, proton coupled electron transfer (PCET) mechanism has been proposed for the reaction. Copyright © 2010 John Wiley & Sons, Ltd. 相似文献
53.
G. MurugananthamK. Ravichandran K. SaravanakumarA.T. Ravichandran B. Sakthivel 《Superlattices and Microstructures》2011,50(6):722-733
Undoped and fluorine doped tin oxide films were deposited from starting solutions having different values of solvent volume (10-50 ml) by employing a low cost and simplified spray technique using perfume atomizer. X-ray diffraction studies showed that there was a change in the preferential orientation from (2 1 1) plane to (1 1 0) plane as the volume of the solvent was increased. The sheet resistance (Rsh) of undoped SnO2 film was found to be minimum (13.58 KΩ/□) when the solvent volume was lesser (10 ml) and there was a sharp increase in Rsh for higher values of solvent volume. Interestingly, it was observed that while the Rsh increases sharply with the increase in solvent volume for undoped SnO2 films, it decreases gradually in the case of fluorine doped SnO2 films. The quantitative analysis of EDAX confirmed that the electrical resistivity of the sprayed tin oxide film was mainly governed by the number of oxygen vacancies and the interstitial incorporation of Sn atoms which in turn was governed by the impinging flux on the hot substrate. The films were found to have good optical characteristics suitable for opto-electronic devices. 相似文献
54.
Theoretical study on the mechanism of thieno[3,2‐b]benzofuran bromination: the importance of Lewis and non‐Lewis type NBOs interactions along the reaction path 下载免费PDF全文
Ausra Vektariene 《Journal of Physical Organic Chemistry》2016,29(1):21-28
A density functional theory study has been performed to estimate the electrophilic thieno[3,2‐b]benzofuran bromination reaction. Optimized structures for all stationary points were examined by employing the B3LYP and BMK at the 6‐31++G(d,p), 6‐311G(d,p), and 6‐311++G(d,p) levels of theory. The solvent polarity has a significant effect on a reduction of activation energies barriers. The reaction involves the formation of a triangle complex, migration of a proton through the bromine moiety followed by ionization of the bromine bond, and activation to the σ‐complex. Finally, the σ‐complex transforms into the reaction products. The natural bond orbital (NBO) population analysis was performed along the reaction minimal energy path defined as a function of the intrinsic reaction coordinate (IRC). The evolution of interaction energies between filled and empty NBOs along IRC has been estimated. The importance of these interactions for the disruption of Br?Br and C?H bonds and creation of C?Br and H?Br bonds have been emphasized. The changes in NBOs hybridization, covalency effects, electrostatic potential density maps, and occupancy of natural bonds have been investigated along IRC. The results obtained explain well the essence of bonding transformations and electron density changes during the reaction. Copyright © 2015 John Wiley & Sons, Ltd. 相似文献
55.
A compact high-resolution optical heterodyne interferometer combining a two-frequency light module and a minute optical system
is described. The light module, which generates two independent frequencies of light, is fabricated by proton exchange method
on LiNbO3 substrate. We report an experiment evaluating measurement accuracy using a micro-displacement measurement system which incorporates
this interferometer. Results of the experiment with a standard thickness sample show high thermal stability with maximum measurement
error of 1.8 nm at a temperature from 19°C to 33°C. The system was used to measure the hysteresis of a piezoelectric element
for displacements of several nm, thereby making it possible to analyze the system quantitatively in practice. 相似文献
56.
矩孔金属光栅矢量模式理论的数值计算 总被引:1,自引:0,他引:1
根据矩孔金属光栅的矢量模式理论,计算了不同入射方向,波长及偏振态情况下衍射场的分布,研究了不同光栅结构对衍射效率,偏振态变化的影响;同时,根据实际需要,加工制作了一批不同深度的矩孔光栅样品,进行了实验测量,并将计算值与实验值进行了比较,两者基本相符。 相似文献
57.
Jan K. Baeke Roeland De Borger Filip Lemière Christian Van Alsenoy Frank Blockhuys 《Journal of Physical Organic Chemistry》2009,22(10):925-932
A novel class of self‐doping conjugated oligomers, E,E‐2‐(sulfoalkoxy)‐5‐alkoxy‐1,4‐bis[2‐(2,4,6‐trimethoxyphenyl) ethenyl]benzenes, is presented. The synthesis and spectroscopic characterisation of five such oligomers are described, and an electrochemical analysis using cyclic voltammetry is performed to determine the anodic peak potentials. A structural study is performed on six self‐doping oligomers in which the structures and energies of the possible mono‐molecular forms of the electrically conducting doped material are described and evaluated using Hirshfeld charges and the Quantum Theory of Atoms In Molecules. Copyright © 2009 John Wiley & Sons, Ltd. 相似文献
58.
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60.
研究了激发态质子转移(ESPT)分子2-(2'-羟基苯基)苯并噻唑(HBT)在不同极性溶剂中的光开关行为,探讨了溶剂极性对HBT分子光开光效应的影响.揭示了光开关脉冲信号的形成原因,建立了基于光诱导HBT分子激发态非线性折射效应的皮秒全光开关的理论模型.根据对时间响应函数的理论计算和实验结果分析,确定了光开关脉冲信号下降前沿和上升后沿的形成机理以及影响因素,并提出了增强光开关信号下降前沿的关断深度,提升上升后沿的恢复速度的有效途径和方法.本文工作为制成皮秒量级关断,微秒甚至纳秒量级重新打开的快速全光开关器
关键词:
全光开关
2-(2'-羟基苯基)苯并噻唑(HBT)
激发态质子转移
非线性光学特性 相似文献